N-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide

C22H27N3OS — CID 24888568

IUPACN-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide
SMILESCc1s/c(=N/C(=O)C23CC4CC(CC(C4)C2)C3)n(Cc2cccnc2)c1C
InChIInChI=1S/C22H27N3OS/c1-14-15(2)27-21(25(14)13-16-4-3-5-23-12-16)24-20(26)22-9-17-6-18(10-22)8-19(7-17)11-22/h3-5,12,17-19H,6-11,13H2,1-2H3/b24-21+
InChIKeyRKUGMSSCPMRPDD-DARPEHSRSA-N
MW381.55 g/mol
LogP4.25
Rot. Bonds3

About N-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide

N-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide (PubChem CID 24888568) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is N-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide
PubChem CID24888568
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC NameN-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide
SMILESCc1s/c(=N/C(=O)C23CC4CC(CC(C4)C2)C3)n(Cc2cccnc2)c1C
InChIInChI=1S/C22H27N3OS/c1-14-15(2)27-21(25(14)13-16-4-3-5-23-12-16)24-20(26)22-9-17-6-18(10-22)8-19(7-17)11-22/h3-5,12,17-19H,6-11,13H2,1-2H3/b24-21+
InChIKeyRKUGMSSCPMRPDD-DARPEHSRSA-N
XLogP4.25
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

1-(1-adamantyl)-3-pyridin-3-ylpropan-1-one
CID 23355088
N-[3-[2-(1H-indol-3-yl)ethyl]-4,5-dimethyl-1,3-thiazol-2-ylidene]adamantane-1-carboxamide
CID 24888570
2-(1-adamantyl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 19572572
1-(1-adamantyl)-3-pyridin-3-ylbutan-1-one
CID 23355090
ethyl 5-formyl-2-methyl-1-(pyridin-3-ylmethyl)pyrrole-3-carboxylate
CID 139687280
1-(1-adamantylmethyl)-3-(pyridin-3-ylmethyl)urea
CID 108870288
N-[5-(2-fluoro-3-pyridinyl)-3-(2-methoxyethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide
CID 24890078
ethyl 2-[2-(adamantane-1-carbonylimino)-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43980241
2,3-dimethyl-6-[3-(pyridin-3-ylmethyl)pyrrolidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 166619586
2-bromo-4-methyl-3-(pyridin-3-ylmethyl)-2H-1,3-thiazole-5-carboxamide
CID 68886446
1-pyridin-3-ylethyl adamantane-1-carboxylate
CID 23355085
N'-pyridin-3-yladamantane-1-carbohydrazide
CID 24865008

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide?
The IUPAC name of N-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide (CID 24888568) is N-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide.
What is the SMILES notation for N-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide?
The canonical SMILES for N-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide is Cc1s/c(=N/C(=O)C23CC4CC(CC(C4)C2)C3)n(Cc2cccnc2)c1C.
What is the InChIKey of N-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide?
The InChIKey is RKUGMSSCPMRPDD-DARPEHSRSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-14-15(2)27-21(25(14)13-16-4-3-5-23-12-16)24-20(26)22-9-17-6-18(10-22)8-19(7-17)11-22/h3-5,12,17-19H,6-11,13H2,1-2H3/b24-21+.
What are the key properties of N-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide?
N-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide has a molecular weight of 381.55 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dimethyl-3-(pyridin-3-ylmethyl)-1,3-thiazol-2-ylidene]adamantane-1-carboxamide is sourced from PubChem (CID 24888568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).